FMO DATABASE

FMODB ID: LJ949

Calculation Name: 2F9Z-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2F9Z

Chain ID: C

ChEMBL ID:

UniProt ID: Q9X006

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	159
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1473232.844859
FMO2-HF: Nuclear repulsion	1412846.488689
FMO2-HF: Total energy	-60386.356171
FMO2-MP2: Total energy	-60557.712222

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(C:-1:ALA)

Summations of interaction energy for fragment #1(C:-1:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
0.748	2.146	-0.023	-0.582	-0.793	0

Interaction energy analysis for fragmet #1(C:-1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.017

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].
3	C	1	MET	0	0.001	0.007	3.794	0.274	1.672	-0.023	-0.582	-0.793
4	C	2	LYN	0	0.028	0.012	5.524	0.175	0.175	0.000	0.000	0.000
5	C	3	LYS	1	0.948	0.969	9.013	0.256	0.256	0.000	0.000	0.000
6	C	4	VAL	0	0.032	0.033	12.348	-0.016	-0.016	0.000	0.000	0.000
7	C	5	ILE	0	-0.063	-0.028	15.570	0.011	0.011	0.000	0.000	0.000
8	C	6	GLY	0	0.048	0.013	18.812	0.012	0.012	0.000	0.000	0.000
9	C	7	ILE	0	0.022	-0.004	22.328	-0.010	-0.010	0.000	0.000	0.000
10	C	8	GLY	0	-0.017	-0.010	25.789	0.003	0.003	0.000	0.000	0.000
11	C	9	GLU	-1	-0.949	-0.954	21.467	-0.081	-0.081	0.000	0.000	0.000
12	C	10	TYR	0	-0.009	-0.035	21.131	-0.001	-0.001	0.000	0.000	0.000
13	C	11	ALA	0	-0.021	-0.008	15.822	0.001	0.001	0.000	0.000	0.000
14	C	12	VAL	0	0.031	0.016	16.876	-0.004	-0.004	0.000	0.000	0.000
15	C	13	MET	0	-0.010	0.044	10.405	-0.036	-0.036	0.000	0.000	0.000
16	C	14	LYS	1	0.984	0.980	10.846	0.489	0.489	0.000	0.000	0.000
17	C	15	ASN	0	0.052	-0.003	9.203	0.052	0.052	0.000	0.000	0.000
18	C	16	PRO	0	0.000	0.001	5.199	0.052	0.052	0.000	0.000	0.000
19	C	17	GLY	0	-0.016	-0.020	6.831	-0.303	-0.303	0.000	0.000	0.000
20	C	18	VAL	0	-0.016	-0.013	7.934	0.084	0.084	0.000	0.000	0.000
21	C	19	ILE	0	-0.030	-0.012	10.568	0.058	0.058	0.000	0.000	0.000
22	C	20	VAL	0	0.019	0.004	12.528	0.024	0.024	0.000	0.000	0.000
23	C	21	THR	0	-0.037	-0.028	15.302	0.008	0.008	0.000	0.000	0.000
24	C	22	LEU	0	0.034	0.015	16.634	0.008	0.008	0.000	0.000	0.000
25	C	23	GLY	0	-0.006	0.005	20.304	-0.003	-0.003	0.000	0.000	0.000
26	C	24	LEU	0	-0.016	-0.010	22.397	-0.004	-0.004	0.000	0.000	0.000
27	C	25	GLY	0	0.045	0.017	25.644	0.005	0.005	0.000	0.000	0.000
28	C	26	SER	0	0.001	0.022	29.382	-0.005	-0.005	0.000	0.000	0.000
29	C	27	CYS	0	-0.003	0.019	27.231	-0.002	-0.002	0.000	0.000	0.000
30	C	28	VAL	0	0.025	0.020	27.033	0.000	0.000	0.000	0.000	0.000
31	C	29	ALA	0	0.018	0.015	21.762	-0.004	-0.004	0.000	0.000	0.000
32	C	30	VAL	0	-0.021	-0.011	23.573	-0.005	-0.005	0.000	0.000	0.000
33	C	31	CYS	0	-0.016	0.012	19.492	-0.016	-0.016	0.000	0.000	0.000
34	C	32	MET	0	0.035	0.017	20.034	0.020	0.020	0.000	0.000	0.000
35	C	33	ARG	1	0.925	0.976	15.906	0.308	0.308	0.000	0.000	0.000
36	C	34	ASP	-1	-0.719	-0.830	18.219	-0.195	-0.195	0.000	0.000	0.000
37	C	35	PRO	0	0.002	0.001	17.787	-0.038	-0.038	0.000	0.000	0.000
38	C	36	VAL	0	-0.026	-0.011	17.772	-0.025	-0.025	0.000	0.000	0.000
39	C	37	ALA	0	-0.044	-0.029	18.182	-0.020	-0.020	0.000	0.000	0.000
40	C	38	LYS	1	0.877	0.959	13.546	0.384	0.384	0.000	0.000	0.000
41	C	39	VAL	0	0.028	0.000	13.922	-0.066	-0.066	0.000	0.000	0.000
42	C	40	GLY	0	0.053	0.001	15.592	0.028	0.028	0.000	0.000	0.000
43	C	41	ALA	0	-0.017	-0.002	16.407	-0.017	-0.017	0.000	0.000	0.000
44	C	42	MET	0	-0.016	-0.006	17.345	0.006	0.006	0.000	0.000	0.000
45	C	43	ALA	0	0.030	0.005	19.538	0.005	0.005	0.000	0.000	0.000
46	C	44	HIS	0	-0.029	0.000	22.442	0.010	0.010	0.000	0.000	0.000
47	C	45	VAL	0	0.007	0.005	24.138	0.008	0.008	0.000	0.000	0.000
48	C	46	MET	0	0.017	-0.021	27.763	0.006	0.006	0.000	0.000	0.000
49	C	47	LEU	0	-0.069	-0.023	30.190	0.007	0.007	0.000	0.000	0.000
50	C	48	PRO	0	0.000	-0.007	32.796	-0.006	-0.006	0.000	0.000	0.000
51	C	49	ASP	-1	-0.887	-0.965	34.981	-0.057	-0.057	0.000	0.000	0.000
52	C	50	SER	0	-0.054	-0.040	34.791	0.004	0.004	0.000	0.000	0.000
53	C	51	GLY	0	0.022	0.021	36.699	0.003	0.003	0.000	0.000	0.000
54	C	52	GLY	0	-0.050	-0.004	38.596	0.002	0.002	0.000	0.000	0.000
55	C	53	LYS	1	0.952	0.983	36.811	0.043	0.043	0.000	0.000	0.000
56	C	54	THR	0	0.002	-0.015	34.833	-0.003	-0.003	0.000	0.000	0.000
57	C	55	ASP	-1	-0.897	-0.966	32.204	-0.051	-0.051	0.000	0.000	0.000
58	C	56	LYS	1	0.970	0.981	26.828	0.056	0.056	0.000	0.000	0.000
59	C	57	PRO	0	0.094	0.043	26.106	0.002	0.002	0.000	0.000	0.000
60	C	58	GLY	0	0.014	0.003	25.440	-0.001	-0.001	0.000	0.000	0.000
61	C	59	LYS	1	0.888	0.956	26.374	0.049	0.049	0.000	0.000	0.000
62	C	60	TYR	0	-0.040	-0.008	29.426	0.007	0.007	0.000	0.000	0.000
63	C	61	ALA	0	0.025	0.005	30.216	-0.007	-0.007	0.000	0.000	0.000
64	C	62	ASP	-1	-0.781	-0.894	30.482	-0.075	-0.075	0.000	0.000	0.000
65	C	63	THR	0	0.057	0.029	30.732	-0.007	-0.007	0.000	0.000	0.000
66	C	64	ALA	0	-0.006	0.051	26.357	-0.009	-0.009	0.000	0.000	0.000
67	C	65	VAL	0	0.009	0.008	26.295	-0.013	-0.013	0.000	0.000	0.000
68	C	66	LYS	1	0.976	0.994	27.230	0.082	0.082	0.000	0.000	0.000
69	C	67	THR	0	-0.032	-0.058	25.207	-0.002	-0.002	0.000	0.000	0.000
70	C	68	LEU	0	-0.018	-0.029	21.910	-0.010	-0.010	0.000	0.000	0.000
71	C	69	VAL	0	0.000	-0.003	23.525	-0.015	-0.015	0.000	0.000	0.000
72	C	70	GLU	-1	-0.984	-1.001	25.719	-0.115	-0.115	0.000	0.000	0.000
73	C	71	GLU	-1	-0.914	-0.960	21.451	-0.159	-0.159	0.000	0.000	0.000
74	C	72	LEU	0	0.007	0.004	18.634	-0.016	-0.016	0.000	0.000	0.000
75	C	73	LYS	1	0.889	0.945	21.720	0.117	0.117	0.000	0.000	0.000
76	C	74	LYS	1	0.859	0.952	23.503	0.127	0.127	0.000	0.000	0.000
77	C	75	MET	0	-0.030	-0.010	17.973	-0.019	-0.019	0.000	0.000	0.000
78	C	76	GLY	0	-0.011	-0.002	20.010	-0.021	-0.021	0.000	0.000	0.000
79	C	77	ALA	0	-0.074	-0.026	21.386	0.006	0.006	0.000	0.000	0.000
80	C	78	LYS	1	0.968	0.972	22.638	0.174	0.174	0.000	0.000	0.000
81	C	79	VAL	0	0.058	0.024	25.778	-0.006	-0.006	0.000	0.000	0.000
82	C	80	GLU	-1	-0.869	-0.940	27.527	-0.125	-0.125	0.000	0.000	0.000
83	C	81	ARG	1	0.782	0.882	22.572	0.202	0.202	0.000	0.000	0.000
84	C	82	LEU	0	-0.038	-0.002	22.650	-0.018	-0.018	0.000	0.000	0.000
85	C	83	GLU	-1	-0.882	-0.947	21.664	-0.198	-0.198	0.000	0.000	0.000
86	C	84	ALA	0	0.013	-0.004	22.154	-0.017	-0.017	0.000	0.000	0.000
87	C	85	LYS	1	0.810	0.897	19.200	0.213	0.213	0.000	0.000	0.000
88	C	86	ILE	0	-0.005	0.010	23.312	-0.007	-0.007	0.000	0.000	0.000
89	C	87	ALA	0	0.038	0.007	23.106	0.007	0.007	0.000	0.000	0.000
90	C	88	GLY	0	0.037	0.014	25.035	-0.003	-0.003	0.000	0.000	0.000
91	C	89	GLY	0	0.002	0.039	27.516	0.001	0.001	0.000	0.000	0.000
92	C	90	ALA	0	-0.069	-0.028	30.081	0.003	0.003	0.000	0.000	0.000
93	C	91	SER	0	-0.013	-0.018	31.908	-0.001	-0.001	0.000	0.000	0.000
94	C	92	MET	0	-0.065	-0.024	30.504	0.001	0.001	0.000	0.000	0.000
95	C	93	PHE	0	0.051	0.028	33.931	0.002	0.002	0.000	0.000	0.000
96	C	94	GLU	-1	-0.881	-0.950	37.616	-0.012	-0.012	0.000	0.000	0.000
97	C	95	SER	0	-0.054	-0.024	38.912	0.000	0.000	0.000	0.000	0.000
98	C	96	LYS	1	0.984	1.002	41.336	0.011	0.011	0.000	0.000	0.000
99	C	97	GLY	0	-0.023	-0.013	44.295	0.000	0.000	0.000	0.000	0.000
100	C	98	MET	0	-0.011	-0.013	41.988	-0.002	-0.002	0.000	0.000	0.000
101	C	99	ASN	0	0.042	0.011	37.581	-0.003	-0.003	0.000	0.000	0.000
102	C	100	ILE	0	0.050	0.007	35.600	-0.003	-0.003	0.000	0.000	0.000
103	C	101	GLY	0	0.021	0.022	33.314	-0.004	-0.004	0.000	0.000	0.000
104	C	102	ALA	0	0.027	0.010	33.510	-0.005	-0.005	0.000	0.000	0.000
105	C	103	ARG	1	0.980	0.975	35.537	0.029	0.029	0.000	0.000	0.000
106	C	104	ASN	0	0.021	0.023	30.974	-0.001	-0.001	0.000	0.000	0.000
107	C	105	VAL	0	0.003	-0.003	31.416	-0.006	-0.006	0.000	0.000	0.000
108	C	106	GLU	-1	-0.973	-0.983	32.781	-0.050	-0.050	0.000	0.000	0.000
109	C	107	ALA	0	0.039	0.016	34.529	-0.003	-0.003	0.000	0.000	0.000
110	C	108	VAL	0	0.001	-0.005	28.480	-0.004	-0.004	0.000	0.000	0.000
111	C	109	LYS	1	0.839	0.918	31.176	0.062	0.062	0.000	0.000	0.000
112	C	110	LYS	1	0.949	0.991	32.672	0.058	0.058	0.000	0.000	0.000
113	C	111	HIS	0	0.028	0.016	32.078	0.001	0.001	0.000	0.000	0.000
114	C	112	LEU	0	-0.006	0.006	27.208	-0.004	-0.004	0.000	0.000	0.000
115	C	113	LYS	1	0.950	0.973	30.993	0.065	0.065	0.000	0.000	0.000
116	C	114	ASP	-1	-0.908	-0.939	34.064	-0.069	-0.069	0.000	0.000	0.000
117	C	115	PHE	0	-0.065	-0.046	30.720	-0.001	-0.001	0.000	0.000	0.000
118	C	116	GLY	0	-0.040	-0.010	31.925	-0.004	-0.004	0.000	0.000	0.000
119	C	117	ILE	0	-0.034	-0.014	26.389	-0.007	-0.007	0.000	0.000	0.000
120	C	118	LYS	1	0.958	0.977	28.841	0.092	0.092	0.000	0.000	0.000
121	C	119	LEU	0	-0.011	-0.022	26.810	-0.010	-0.010	0.000	0.000	0.000
122	C	120	LEU	0	-0.011	0.007	22.875	0.010	0.010	0.000	0.000	0.000
123	C	121	ALA	0	-0.025	-0.012	23.612	0.006	0.006	0.000	0.000	0.000
124	C	122	GLU	-1	-0.840	-0.949	25.533	-0.079	-0.079	0.000	0.000	0.000
125	C	123	ASP	-1	-0.761	-0.865	24.951	-0.038	-0.038	0.000	0.000	0.000
126	C	124	THR	0	-0.005	-0.044	26.828	-0.001	-0.001	0.000	0.000	0.000
127	C	125	GLY	0	0.010	0.017	29.620	0.005	0.005	0.000	0.000	0.000
128	C	126	GLY	0	-0.035	-0.021	32.005	0.001	0.001	0.000	0.000	0.000
129	C	127	ASN	0	0.071	0.019	33.052	-0.003	-0.003	0.000	0.000	0.000
130	C	128	ARG	1	0.892	0.950	29.896	0.003	0.003	0.000	0.000	0.000
131	C	129	ALA	0	0.033	0.009	26.975	-0.006	-0.006	0.000	0.000	0.000
132	C	130	ARG	1	0.854	0.933	23.975	0.046	0.046	0.000	0.000	0.000
133	C	131	SER	0	0.007	0.033	18.977	-0.007	-0.007	0.000	0.000	0.000
134	C	132	VAL	0	-0.002	-0.014	18.758	0.003	0.003	0.000	0.000	0.000
135	C	133	GLU	-1	-0.853	-0.942	12.417	-0.118	-0.118	0.000	0.000	0.000
136	C	134	TYR	0	-0.031	-0.013	15.067	0.006	0.006	0.000	0.000	0.000
137	C	135	ASN	0	0.070	0.033	8.492	-0.012	-0.012	0.000	0.000	0.000
138	C	136	ILE	0	-0.034	0.003	11.502	0.090	0.090	0.000	0.000	0.000
139	C	137	GLU	-1	-0.931	-0.955	7.742	-1.329	-1.329	0.000	0.000	0.000
140	C	138	THR	0	-0.046	-0.025	11.311	0.141	0.141	0.000	0.000	0.000
141	C	139	GLY	0	-0.012	-0.026	13.822	0.077	0.077	0.000	0.000	0.000
142	C	140	LYS	1	0.928	0.977	14.326	0.298	0.298	0.000	0.000	0.000
143	C	141	LEU	0	0.008	0.004	15.628	-0.030	-0.030	0.000	0.000	0.000
144	C	142	LEU	0	0.013	0.024	13.759	0.040	0.040	0.000	0.000	0.000
145	C	143	VAL	0	-0.036	-0.023	17.107	0.003	0.003	0.000	0.000	0.000
146	C	144	ARG	1	0.933	0.956	15.328	-0.034	-0.034	0.000	0.000	0.000
147	C	145	LYS	1	0.857	0.947	21.745	0.027	0.027	0.000	0.000	0.000
148	C	146	VAL	0	0.030	0.016	23.670	0.002	0.002	0.000	0.000	0.000
149	C	147	GLY	0	0.005	-0.011	26.618	-0.002	-0.002	0.000	0.000	0.000
150	C	148	GLY	0	0.003	0.015	30.256	-0.007	-0.007	0.000	0.000	0.000
151	C	149	GLY	0	0.020	-0.006	27.355	-0.003	-0.003	0.000	0.000	0.000
152	C	150	GLU	-1	-0.791	-0.907	26.522	0.039	0.039	0.000	0.000	0.000
153	C	151	GLN	0	-0.069	-0.037	28.011	-0.003	-0.003	0.000	0.000	0.000
154	C	152	LEU	0	-0.102	-0.063	26.816	-0.010	-0.010	0.000	0.000	0.000
155	C	153	GLU	-1	-0.920	-0.943	22.385	0.062	0.062	0.000	0.000	0.000
156	C	154	ILE	0	-0.006	-0.001	17.611	-0.011	-0.011	0.000	0.000	0.000
157	C	155	LYS	1	0.883	0.948	20.570	0.050	0.050	0.000	0.000	0.000
158	C	156	GLU	-1	-0.905	-0.961	14.023	-0.167	-0.167	0.000	0.000	0.000
159	C	157	ILE	0	-0.042	-0.008	18.752	-0.014	-0.014	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:-1:ALA)